2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione

C24H26N2O4 — CID 5468298

IUPAC2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione
SMILESC[C@H](NC1=CC(=O)C(N[C@@H](C)[C@H](O)c2ccccc2)=CC1=O)[C@H](O)c1ccccc1
InChIInChI=1S/C24H26N2O4/c1-15(23(29)17-9-5-3-6-10-17)25-19-13-22(28)20(14-21(19)27)26-16(2)24(30)18-11-7-4-8-12-18/h3-16,23-26,29-30H,1-2H3/t15-,16-,23-,24-/m0/s1
InChIKeyFUKRUPBHVFHBLV-TWJSWXTQSA-N
MW406.48 g/mol
LogP2.33
Rot. Bonds8

About 2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 5468298) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione
PubChem CID5468298
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione
SMILESC[C@H](NC1=CC(=O)C(N[C@@H](C)[C@H](O)c2ccccc2)=CC1=O)[C@H](O)c1ccccc1
InChIInChI=1S/C24H26N2O4/c1-15(23(29)17-9-5-3-6-10-17)25-19-13-22(28)20(14-21(19)27)26-16(2)24(30)18-11-7-4-8-12-18/h3-16,23-26,29-30H,1-2H3/t15-,16-,23-,24-/m0/s1
InChIKeyFUKRUPBHVFHBLV-TWJSWXTQSA-N
XLogP2.33
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione (CID 5468298) is 2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione is C[C@H](NC1=CC(=O)C(N[C@@H](C)[C@H](O)c2ccccc2)=CC1=O)[C@H](O)c1ccccc1.
What is the InChIKey of 2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FUKRUPBHVFHBLV-TWJSWXTQSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-15(23(29)17-9-5-3-6-10-17)25-19-13-22(28)20(14-21(19)27)26-16(2)24(30)18-11-7-4-8-12-18/h3-16,23-26,29-30H,1-2H3/t15-,16-,23-,24-/m0/s1.
What are the key properties of 2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 406.48 g/mol, XLogP of 2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5468298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).